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{
"id": "mp-1113823",
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{
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"structure_string": "Tb4 Mg1 Al2 Fe2 O12\n1.0\n5.358938 -0.025135 0.240963\n-0.018613 5.853882 0.142857\n0.343200 0.201053 8.268196\nTb Mg Al Fe O\n4 1 2 2 12\ndirect\n0.536910 0.585252 0.278088 Tb\n0.958431 0.089391 0.245577 Tb\n0.448427 0.407547 0.717508 Tb\n0.027823 0.869848 0.727981 Tb\n0.893894 0.286992 0.892329 Mg\n0.006062 0.455283 0.501695 Al\n0.465652 0.941455 0.970427 Al\n0.048440 0.627257 0.095149 Fe\n0.494888 0.000545 0.497081 Fe\n0.310813 0.898319 0.181574 O\n0.147384 0.435360 0.286762 O\n0.667573 0.067595 0.788320 O\n0.863427 0.516992 0.714898 O\n0.772950 0.854235 0.059990 O\n0.704794 0.316512 0.455880 O\n0.184698 0.181342 0.564498 O\n0.310633 0.687890 0.891315 O\n0.217887 0.149329 0.904934 O\n0.274514 0.664146 0.539358 O\n0.784132 0.812619 0.424728 O\n0.755669 0.366378 0.101194 O\n",
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"formula_full": "Tb4 Mg1 Al2 Fe2 O12",
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"updated_at": "2021-11-28T01:35:20.895000Z",
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},
{
"id": "mp-757530",
"created_at": "2022-09-04T14:41:25.126962Z",
"structure_string": "Co6 Sb2 O16\n1.0\n2.850629 -4.937433 0.000000\n2.850629 4.937433 0.000000\n0.000000 0.000000 9.141437\nCo Sb O\n6 2 16\ndirect\n0.170175 0.340349 0.214475 Co\n0.659651 0.829825 0.214475 Co\n0.170175 0.829825 0.214475 Co\n0.829825 0.170175 0.714475 Co\n0.340349 0.170175 0.714475 Co\n0.829825 0.659651 0.714475 Co\n0.333333 0.666667 0.493478 Sb\n0.666667 0.333333 0.993478 Sb\n0.158902 0.317805 0.601037 O\n0.484874 0.515126 0.332680 O\n0.333333 0.666667 0.111490 O\n0.000000 0.000000 0.306063 O\n0.000000 0.000000 0.806063 O\n0.682195 0.841098 0.601037 O\n0.030252 0.515126 0.332680 O\n0.484874 0.969748 0.332680 O\n0.841098 0.158902 0.101037 O\n0.158902 0.841098 0.601037 O\n0.515126 0.030252 0.832680 O\n0.969748 0.484874 0.832680 O\n0.666667 0.333333 0.611490 O\n0.317805 0.158902 0.101037 O\n0.515126 0.484874 0.832680 O\n0.841098 0.682195 0.101037 O\n",
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"volume": 257.3276065767104,
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"formula_full": "Co6 Sb2 O16",
"formula_reduced": "Co3SbO8",
"formula_anonymous": "AB3C8",
"energy": -160.62138235,
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"updated_at": "2021-11-28T01:35:13.320000Z",
"spacegroup": 186
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{
"id": "mp-1519014",
"created_at": "2022-09-04T14:41:25.127760Z",
"structure_string": "Ca1 Tb1 Eu1 Sb1 O6\n1.0\n0.000000 -4.187474 -4.187474\n4.187474 0.000000 -4.187474\n4.187474 -4.187474 0.000000\nCa Tb Eu Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Tb\n0.750000 0.750000 0.750000 Eu\n0.000000 0.000000 0.000000 Sb\n0.763038 0.236962 0.236962 O\n0.236962 0.763038 0.763038 O\n0.763038 0.236962 0.763038 O\n0.236962 0.763038 0.236962 O\n0.763038 0.763038 0.236962 O\n0.236962 0.236962 0.763038 O\n",
"nsites": 10,
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"elements": [
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"density": 6.430786569449387,
"density_atomic": 0.06809475062739156,
"volume": 146.85419812635945,
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"formula_full": "Ca1 Tb1 Eu1 Sb1 O6",
"formula_reduced": "CaTbEuSbO6",
"formula_anonymous": "ABCDE6",
"energy": -80.23325261,
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"updated_at": "2021-11-28T01:35:19.344000Z",
"spacegroup": 216
},
{
"id": "mp-1176571",
"created_at": "2022-09-04T14:41:25.129679Z",
"structure_string": "Li1 Ti1 V2 O6\n1.0\n0.010569 1.549374 -2.544683\n-5.924619 1.318723 2.532161\n3.389232 4.269454 2.507772\nLi Ti V O\n1 1 2 6\ndirect\n0.665060 0.335699 0.835683 Li\n0.340859 0.693034 0.636811 Ti\n0.955466 0.973292 0.026131 V\n0.678343 0.333365 0.334579 V\n0.487977 0.989730 0.796766 O\n0.839570 0.667949 0.432775 O\n0.161872 0.295188 0.100095 O\n0.838192 0.676840 0.870216 O\n0.188235 0.369934 0.572882 O\n0.510491 0.997100 0.232040 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Li-O-Ti-V",
"density": 3.7471291100111146,
"density_atomic": 0.08930298445501712,
"volume": 111.97834048913681,
"volume_molar": 6.743493284967891,
"formula_full": "Li1 Ti1 V2 O6",
"formula_reduced": "LiTiV2O6",
"formula_anonymous": "ABC2D6",
"energy": -85.00458727,
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"updated_at": "2021-11-28T01:35:22.734000Z",
"spacegroup": 1
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{
"id": "mp-755596",
"created_at": "2022-09-04T14:41:25.130991Z",
"structure_string": "Ti1 Cr1 O4\n1.0\n-1.873278 1.873278 4.888235\n1.873278 -1.873278 4.888235\n1.873278 1.873278 -4.888235\nTi Cr O\n1 1 4\ndirect\n0.750000 0.250000 0.500000 Ti\n0.000000 0.000000 0.000000 Cr\n0.960598 0.460598 0.500000 O\n0.797638 0.797638 0.000000 O\n0.539402 0.039402 0.500000 O\n0.202362 0.202362 0.000000 O\n",
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"formula_full": "Ti1 Cr1 O4",
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"updated_at": "2021-11-28T01:35:30.307000Z",
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{
"id": "mp-1188411",
"created_at": "2022-09-04T14:41:25.148233Z",
"structure_string": "Hg4 O8 F8\n1.0\n5.280191 0.000000 0.000000\n0.000000 5.434793 0.000000\n0.000000 0.000000 9.025021\nHg O F\n4 8 8\ndirect\n0.750000 0.262432 0.500000 Hg\n0.250000 0.237568 0.000000 Hg\n0.250000 0.737568 0.500000 Hg\n0.750000 0.762432 0.000000 Hg\n0.407550 0.391704 0.634137 O\n0.907550 0.108296 0.865863 O\n0.592450 0.108296 0.134137 O\n0.092450 0.391704 0.365863 O\n0.592450 0.608296 0.365863 O\n0.092450 0.891704 0.134137 O\n0.407550 0.891704 0.865863 O\n0.907550 0.608296 0.634137 O\n0.105638 0.106095 0.634922 F\n0.605638 0.393905 0.865078 F\n0.894362 0.393905 0.134922 F\n0.394362 0.106095 0.365078 F\n0.894362 0.893905 0.365078 F\n0.394362 0.606095 0.134922 F\n0.105638 0.606095 0.865078 F\n0.605638 0.893905 0.634922 F\n",
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"elements": [
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"formula_full": "Hg4 O8 F8",
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{
"id": "mp-752945",
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"structure_string": "Mn1 Co1 O4\n1.0\n2.894484 0.000000 0.000000\n0.000000 4.974819 0.000000\n0.000000 1.688405 4.723274\nMn Co O\n1 1 4\ndirect\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Co\n0.000000 0.239053 0.298392 O\n0.500000 0.727547 0.299539 O\n0.500000 0.272453 0.700461 O\n0.000000 0.760947 0.701608 O\n",
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"formula_full": "Mn1 Co1 O4",
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"spacegroup": 10
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{
"id": "mp-1183684",
"created_at": "2022-09-04T14:41:25.157922Z",
"structure_string": "Co3 Se1\n1.0\n3.566622 0.000000 0.000000\n0.000000 3.566622 0.000000\n0.000000 0.000000 3.566622\nCo Se\n3 1\ndirect\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Se\n",
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{
"id": "mp-1033203",
"created_at": "2022-09-04T14:41:25.182710Z",
"structure_string": "Hf1 Mg6 Ga1 O8\n1.0\n8.974491 0.000000 0.000000\n0.000000 4.386836 0.000000\n0.000000 0.000000 4.386836\nHf Mg Ga O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Hf\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.262513 0.000000 0.500000 Mg\n0.737487 -0.000000 0.500000 Mg\n0.262513 0.500000 -0.000000 Mg\n0.737487 0.500000 0.000000 Mg\n0.000000 0.000000 -0.000000 Ga\n0.274559 -0.000000 -0.000000 O\n0.725441 0.000000 0.000000 O\n0.252523 0.500000 0.500000 O\n0.747477 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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"volume": 172.70806720177532,
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"formula_full": "Hf1 Mg6 Ga1 O8",
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{
"id": "mp-1195083",
"created_at": "2022-09-04T14:41:25.186408Z",
"structure_string": "Fe4 H48 C8 N8 Cl16\n1.0\n7.293192 0.000000 0.000000\n0.000000 7.300635 0.000000\n0.000000 0.000000 19.456716\nFe H C N Cl\n4 48 8 8 16\ndirect\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.575452 0.568435 0.417637 H\n0.924548 0.931565 0.417637 H\n0.075452 0.431565 0.082363 H\n0.424548 0.068435 0.082363 H\n0.424548 0.431565 0.582363 H\n0.075452 0.068435 0.582363 H\n0.924548 0.568435 0.917637 H\n0.575452 0.931565 0.917637 H\n0.354896 0.516742 0.400875 H\n0.145104 0.983258 0.400875 H\n0.854896 0.483258 0.099125 H\n0.645104 0.016742 0.099125 H\n0.645104 0.483258 0.599125 H\n0.854896 0.016742 0.599125 H\n0.145104 0.516742 0.900875 H\n0.354896 0.983258 0.900875 H\n0.512328 0.351203 0.399025 H\n0.987672 0.148797 0.399025 H\n0.012328 0.648797 0.100975 H\n0.487672 0.851203 0.100975 H\n0.487672 0.648797 0.600975 H\n0.012328 0.851203 0.600975 H\n0.987672 0.351203 0.899025 H\n0.512328 0.148797 0.899025 H\n0.427725 0.437438 0.283127 H\n0.072275 0.062562 0.283127 H\n0.927725 0.562562 0.216873 H\n0.572275 0.937438 0.216873 H\n0.572275 0.562562 0.716873 H\n0.927725 0.937438 0.716873 H\n0.072275 0.437438 0.783127 H\n0.427725 0.062562 0.783127 H\n0.493943 0.667982 0.302918 H\n0.006057 0.832018 0.302918 H\n0.993943 0.332018 0.197082 H\n0.506057 0.167982 0.197082 H\n0.506057 0.332018 0.697082 H\n0.993943 0.167982 0.697082 H\n0.006057 0.667982 0.802918 H\n0.493943 0.832018 0.802918 H\n0.663273 0.490231 0.301047 H\n0.836727 0.009769 0.301047 H\n0.163273 0.509769 0.198953 H\n0.336727 0.990231 0.198953 H\n0.336727 0.509769 0.698953 H\n0.163273 0.990231 0.698953 H\n0.836727 0.490231 0.801047 H\n0.663273 0.009769 0.801047 H\n0.520502 0.523477 0.313204 C\n0.979498 0.976523 0.313204 C\n0.020502 0.476523 0.186796 C\n0.479498 0.023477 0.186796 C\n0.479498 0.476523 0.686796 C\n0.020502 0.023477 0.686796 C\n0.979498 0.523477 0.813204 C\n0.520502 0.976523 0.813204 C\n0.489197 0.488090 0.387268 N\n0.010803 0.011910 0.387268 N\n0.989197 0.511910 0.112732 N\n0.510803 0.988090 0.112732 N\n0.510803 0.511910 0.612732 N\n0.989197 0.988090 0.612732 N\n0.010803 0.488090 0.887268 N\n0.489197 0.011910 0.887268 N\n0.970932 0.533756 0.621869 Cl\n0.529068 0.966244 0.621869 Cl\n0.470932 0.466244 0.878131 Cl\n0.029068 0.033756 0.878131 Cl\n0.029068 0.466244 0.378131 Cl\n0.470932 0.033756 0.378131 Cl\n0.529068 0.533756 0.121869 Cl\n0.970932 0.966244 0.121869 Cl\n0.250000 0.750000 0.498393 Cl\n0.750000 0.250000 0.001607 Cl\n0.750000 0.250000 0.501607 Cl\n0.250000 0.750000 0.998393 Cl\n0.250000 0.250000 0.520732 Cl\n0.750000 0.750000 0.979268 Cl\n0.750000 0.750000 0.479268 Cl\n0.250000 0.250000 0.020732 Cl\n",
"nsites": 84,
"nelements": 5,
"elements": [
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"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Fe-H-N",
"density": 1.6784541218881384,
"density_atomic": 0.08108330887789356,
"volume": 1035.9715354796238,
"volume_molar": 7.427102869061462,
"formula_full": "Fe4 H48 C8 N8 Cl16",
"formula_reduced": "FeH12C2(NCl2)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -418.08107141,
"energy_per_atom": -4.977155612023809,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -405.36907141,
"band_gap": 0.1945999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.8705942,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.842000Z",
"spacegroup": 56
},
{
"id": "mp-753468",
"created_at": "2022-09-04T14:41:25.195839Z",
"structure_string": "Li2 Ni4 O2 F6\n1.0\n2.971072 -5.146048 0.000000\n2.971072 5.146048 0.000000\n0.000000 0.000000 5.052759\nLi Ni O F\n2 4 2 6\ndirect\n0.666667 0.333333 0.028905 Li\n0.333333 0.666667 0.971095 Li\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.666667 0.333333 0.667563 O\n0.333333 0.666667 0.332437 O\n0.831137 0.662273 0.224892 F\n0.337727 0.168863 0.224892 F\n0.168863 0.831137 0.775108 F\n0.831137 0.168863 0.224892 F\n0.662273 0.831137 0.775108 F\n0.168863 0.337727 0.775108 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Ni",
"O",
"F"
],
"chemical_system": "F-Li-Ni-O",
"density": 4.241406660860799,
"density_atomic": 0.090611317766173,
"volume": 154.50608538910885,
"volume_molar": 6.6461242463556625,
"formula_full": "Li2 Ni4 O2 F6",
"formula_reduced": "LiNi2OF3",
"formula_anonymous": "ABC2D3",
"energy": -78.46653654,
"energy_per_atom": -5.60475261,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -64.15653654,
"band_gap": 2.4959,
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"total_magnetization": 4.0032401,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.936000Z",
"spacegroup": 164
}
]
}